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Chemical ID: 4558433
Chemical ID:
4558433
Name [?]:
4-chloro-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES [?]:
CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4(C)O)C)Cl
InChi [?]:
InChI=1/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,10,9,13,17,4,3,14,18,11,12,16,8,5,7,2,15,19,23,6,21/rA:23cCCCCCOCCCCCCCCCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;s12;s13;s14;s11s15;s16;s17;s15s18;s19;s19;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29ClO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 9.35479 |
Area: | 482.914 |
Solvation: | -2.71806 |
Coulombic: | -26.7022 |
Bond Count [?]
All: | 26 |
Single: | 24 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 336.896 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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